(2S)-N-(2-aminoethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(4-sulfamoylphenyl)phenyl]ethyl]amino}pentanamide

• ChemBase编号: 5894
• 分子式: C22H29F3N4O3S
• 平均质量: 486.5508696
• 单一同位素质量: 486.19124647
• SMILES: c1(c2ccc(cc2)[C@@H](C(F)(F)F)N[C@@H](CC(C)C)C(=O)NCCN)ccc(cc1)S(=O)(=O)N
• Canonical SMILES: NCCNC(=O)[C@@H](N[C@H](C(F)(F)F)c1ccc(cc1)c1ccc(cc1)S(=O)(=O)N)CC(C)C
• InChI: InChI=1S/C22H29F3N4O3S/c1-14(2)13-19(21(30)28-12-11-26)29-20(22(23,24)25)17-5-3-15(4-6-17)16-7-9-18(10-8-16)33(27,31)32/h3-10,14,19-20,29H,11-13,26H2,1-2H3,(H,28,30)(H2,27,31,32)/t19-,20-/m0/s1
• InChIKey: QPXXBNKMAHUXBB-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-(2-aminoethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(4-sulfamoylphenyl)phenyl]ethyl]amino}pentanamide
• IUPAC传统名: (2S)-N-(2-aminoethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(4-sulfamoylphenyl)phenyl]ethyl]amino}pentanamide
• 别名: N-(2-AMINOETHYL)-N~2~-{(1S)-1-[4'-(AMINOSULFONYL)BIPHENYL-4-YL]-2,2,2-TRIFLUOROETHYL}-L-LEUCINAMIDE

登记号

• PubChem SID: 99444741; 160969320
• PubChem CID: 46937137

理论计算性质

JChem

• Acid pKa: 10.276025
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.22834536
• LogD (pH = 7.4): 0.9761799
• Log P: 2.496032
• 摩尔折射率: 120.6412 cm^3
• 极化性: 48.37234 Å^3
• 极化表面积: 127.31 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.9
• LOG S: -4.85
• 溶解度: 6.94e-03 g/l

详细说明

DrugBank - DB08270

Drug information: experimental